2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide

• ChemBase编号: 681580
• 分子式: C27H29N3O4S
• 平均质量: 491.60186
• 单一同位素质量: 491.18787742
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(c1c(C)cccc1)CC(=O)NCc1nc(sc1)c1ccccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)NCc1csc(n1)c1ccccc1)c1ccccc1C
• InChI: InChI=1S/C27H29N3O4S/c1-19-9-6-7-12-22(19)27(16-24(32)30(26(27)33)13-8-14-34-2)15-23(31)28-17-21-18-35-25(29-21)20-10-4-3-5-11-20/h3-7,9-12,18H,8,13-17H2,1-2H3,(H,28,31)
• InChIKey: HWKSZFLFUUMBAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide
• IUPAC传统名: 2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide
• 别名: 2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxo-3-pyrrolidinyl]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.212533
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0198739
• LogD (pH = 7.4): 3.0199816
• Log P: 3.019983
• 摩尔折射率: 144.6844 cm^3
• 极化性: 52.44924 Å^3
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.27
• LOG S: -6.62
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 9